Time-dependent GW: Progress in Solving Kadanoff-Baym Equations with Dynamic GW Self Energy

ORAL

Abstract

The ab initio GW plus Bethe-Salpeter equation (GW-BSE) approach has achieved great success in describing the linear absorption spectra of materials in equilibrium. However, many important photo-processes and experiments of interest that involve ultrafast and high-intensity pulses of light fall well outside the regime of equilibrium and linear responses. One can generalize the Green’s function formalism in many-body perturbation theory to nonequilibrium situations by solving the Kadanoff-Baym equations (KBE), but the presence of two time variables that need to be simultaneously evolved presents a significant computational challenge. In recent years, progress has been made in solving the KBE from ab initio in the static limit of the GW self energy, which greatly simplifies the time evolution. Here, we present progress on solving the KBE including dynamical effects in the self energy. We discuss time-evolution algorithms, memory effects, approximations to the dynamics, and convergence behavior.

*This work was supported by the Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM), which is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05CH11231.

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Presenters

  • Diana Qiu

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

Authors

  • Diana Qiu

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Yang-Hao Chan

    • Department of Physics, University of California at Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californi
    • Lawrence Berkeley National Lab and University of California, Berkeley

  • Felipe Da Jornada

    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab and University of California, Berkeley

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory